methyl 2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]benzoate

• ChemBase ID: 195639
• Molecular Formular: C23H21NO6
• Molecular Mass: 407.41594
• Monoisotopic Mass: 407.1368874
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)Nc1c(C(=O)OC)cccc1)C
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C23H21NO6/c1-13-10-18(21-14-7-5-8-15(14)23(27)30-19(21)11-13)29-12-20(25)24-17-9-4-3-6-16(17)22(26)28-2/h3-4,6,9-11H,5,7-8,12H2,1-2H3,(H,24,25)
• InChIKey: OPMMIMYEVIHMTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]benzoate
• IUPAC Traditional name: methyl 2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]benzoate

Database IDs

• PubChem SID: 164251549
• PubChem CID: 1799053

CALCULATED PROPERTIES

• Acid pKa: 11.558161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3806596
• LogD (pH = 7.4): 4.380631
• Log P: 4.3806596
• Molar Refractivity: 110.8781 cm^3
• Polarizability: 41.860504 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds